1-methyl-5-{3-[4-(trifluoromethyl)phenyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl}-1H-pyrazole

• ChemBase编号: 345057
• 分子式: C18H16F3N5O
• 平均质量: 375.3477496
• 单一同位素质量: 375.13069482
• SMILES: c12c(n[nH]c2CCN(C(=O)c2n(ncc2)C)C1)c1ccc(C(F)(F)F)cc1
• Canonical SMILES: O=C(c1ccnn1C)N1CCc2c(C1)c(n[nH]2)c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C18H16F3N5O/c1-25-15(6-8-22-25)17(27)26-9-7-14-13(10-26)16(24-23-14)11-2-4-12(5-3-11)18(19,20)21/h2-6,8H,7,9-10H2,1H3,(H,23,24)
• InChIKey: GVQRHJBKCJUSHD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-5-{3-[4-(trifluoromethyl)phenyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl}-1H-pyrazole
• IUPAC传统名: 1-methyl-5-{3-[4-(trifluoromethyl)phenyl]-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl}pyrazole
• 别名: 5-[(1-methyl-1H-pyrazol-5-yl)carbonyl]-3-[4-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

理论计算性质

JChem

• Acid pKa: 14.062536
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.289762
• LogD (pH = 7.4): 2.2898674
• Log P: 2.2898688
• 摩尔折射率: 106.0461 cm^3
• 极化性: 34.93452 Å^3
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.64
• LOG S: -6.0
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 2